2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide

C15H18ClN3O2 — CID 3614495

IUPAC2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl
InChIInChI=1S/C15H18ClN3O2/c1-11-13(8-9-17-14(20)10-16)15(19(2)18-11)21-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,20)
InChIKeyHFTBFKVCQMSBJP-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.42
Rot. Bonds6

About 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide

2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide (PubChem CID 3614495) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide
PubChem CID3614495
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl
InChIInChI=1S/C15H18ClN3O2/c1-11-13(8-9-17-14(20)10-16)15(19(2)18-11)21-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,20)
InChIKeyHFTBFKVCQMSBJP-UHFFFAOYSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide (CID 3614495) is 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide is Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CCl.
What is the InChIKey of 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide?
The InChIKey is HFTBFKVCQMSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-11-13(8-9-17-14(20)10-16)15(19(2)18-11)21-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,20).
What are the key properties of 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide?
2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide has a molecular weight of 307.78 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 3614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).